2-pentadecyloxolane-2-carboxylic acid

C20H38O3 — CID 67566200

IUPAC2-pentadecyloxolane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC1(C(=O)O)CCCO1
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19(21)22)17-15-18-23-20/h2-18H2,1H3,(H,21,22)
InChIKeyQDAOXTKCTVJMME-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.10
Rot. Bonds15

About 2-pentadecyloxolane-2-carboxylic acid

2-pentadecyloxolane-2-carboxylic acid (PubChem CID 67566200) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-pentadecyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-pentadecyloxolane-2-carboxylic acid
PubChem CID67566200
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2-pentadecyloxolane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC1(C(=O)O)CCCO1
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19(21)22)17-15-18-23-20/h2-18H2,1H3,(H,21,22)
InChIKeyQDAOXTKCTVJMME-UHFFFAOYSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentadecyloxolane-2-carboxylic acid?
The IUPAC name of 2-pentadecyloxolane-2-carboxylic acid (CID 67566200) is 2-pentadecyloxolane-2-carboxylic acid.
What is the SMILES notation for 2-pentadecyloxolane-2-carboxylic acid?
The canonical SMILES for 2-pentadecyloxolane-2-carboxylic acid is CCCCCCCCCCCCCCCC1(C(=O)O)CCCO1.
What is the InChIKey of 2-pentadecyloxolane-2-carboxylic acid?
The InChIKey is QDAOXTKCTVJMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(19(21)22)17-15-18-23-20/h2-18H2,1H3,(H,21,22).
What are the key properties of 2-pentadecyloxolane-2-carboxylic acid?
2-pentadecyloxolane-2-carboxylic acid has a molecular weight of 326.52 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyloxolane-2-carboxylic acid is sourced from PubChem (CID 67566200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).